Basic Information
Formula
Ta(MoAs)4
MP-ID
mp-3202284
Elements
3
Sites
9
Density
9.2371
g/cm³
Volume
155.39
ų
Cell a
7.0666
Å
Cell b
7.0666
Å
Cell c
7.0637
Å
α Angle
93.11
°
β Angle
93.11
°
γ Angle
153.06
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.88 | 6.8722 | 75.6 | (1,-1,0) |
| 12.89 | 6.8693 | 75.4 | (0,0,1) |
| 28.63 | 3.1176 | 2.3 | (0,1,-1) |
| 28.63 | 3.1176 | 2.3 | (1,0,0) |
| 28.63 | 3.1176 | 4.7 | (0,1,0) |
| 29.06 | 3.0731 | 6.1 | (2,-2,1) |
| 29.07 | 3.0723 | 6.1 | (1,-1,-2) |
| 34.17 | 2.6240 | 1.8 | (1,-2,1) |
| 34.17 | 2.6240 | 1.8 | (2,-1,0) |
| 34.17 | 2.6240 | 51.4 | (1,-2,0) |
| 34.17 | 2.6237 | 51.6 | (0,1,-2) |
| 34.17 | 2.6237 | 3.7 | (0,1,1) |
| 37.01 | 2.4292 | 4.4 | (2,-2,2) |
| 37.01 | 2.4291 | 4.4 | (2,-2,-2) |
| 39.01 | 2.3087 | 50.1 | (1,-2,2) |
| 39.01 | 2.3087 | 50.1 | (2,-1,1) |
| 39.01 | 2.3087 | 100.0 | (1,-2,-1) |
| 39.33 | 2.2907 | 27.2 | (3,-3,0) |
| 39.35 | 2.2898 | 27.1 | (0,0,3) |
| 41.56 | 2.1731 | 58.3 | (3,-3,1) |
| 41.57 | 2.1723 | 58.3 | (1,-1,-3) |
| 43.39 | 2.0855 | 2.0 | (2,-3,1) |
| 43.39 | 2.0855 | 2.0 | (3,-2,0) |
| 43.39 | 2.0855 | 9.3 | (2,-3,0) |
Energy Properties
Formation Energy/atom
-0.41152
eV/atom
Energy/atom
-23.93484
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.9348
eV/atom
Volume/atom
17.27
ų
c/a Ratio
0.9996
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mo · 0.444
Element Family
N/A
Solute Fraction
0.556
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.615
Family
Mo-rich Multi-Component
Matrix Element
Mo · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202284
Reference Citation
The crystal structure and related material properties of Ta(MoAs)4 were obtained from the Materials Project database (MP-ID: mp-3202284, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ta(MoAs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06655938
_cell_length_b 7.06656012
_cell_length_c 7.06367627
_cell_angle_alpha 93.11244093
_cell_angle_beta 93.10913653
_cell_angle_gamma 153.06369235
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta(MoAs)4
_chemical_formula_sum 'Ta1 Mo4 As4'
_cell_volume 155.39034453
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo1 1 0.37820961 0.29760050 0.67581112 1.0
Mo Mo2 1 0.29753434 0.62170987 0.91924420 1.0
Mo Mo3 1 0.70246566 0.37829013 0.08075580 1.0
Mo Mo4 1 0.62179039 0.70239950 0.32418888 1.0
As As5 1 0.28438167 0.05859049 0.34297316 1.0
As As6 1 0.05852984 0.71575573 0.77428457 1.0
As As7 1 0.94147016 0.28424427 0.22571543 1.0
As As8 1 0.71561833 0.94140951 0.65702684 1.0
